2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine

C13H22FN5 — CID 80812414

IUPAC2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCC2CCN(C)CC2)n1
InChIInChI=1S/C13H22FN5/c1-3-15-13-17-9-11(14)12(18-13)16-8-10-4-6-19(2)7-5-10/h9-10H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyGQKMENVOAIQTIR-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.80
Rot. Bonds5

About 2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine

2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 80812414) has the molecular formula C13H22FN5 and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
PubChem CID80812414
Molecular FormulaC13H22FN5
Molecular Weight267.35 g/mol
Exact Mass267.19
IUPAC Name2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCC2CCN(C)CC2)n1
InChIInChI=1S/C13H22FN5/c1-3-15-13-17-9-11(14)12(18-13)16-8-10-4-6-19(2)7-5-10/h9-10H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyGQKMENVOAIQTIR-UHFFFAOYSA-N
XLogP1.80
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(cyclopentylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80783715
3-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 106137925
4-N-(1,3-dimethylpiperidin-4-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 114506457
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 81046836
2-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 80777288
5-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]pyrrolidin-2-one
CID 80837054
3,5-difluoro-6-hydrazinyl-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine
CID 114073108
3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one
CID 114165271
5-chloro-2-N-ethyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 80784211
6-chloro-4-N-ethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 80811730
4-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80797379
4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 103466679

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine (CID 80812414) is 2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine is CCNc1ncc(F)c(NCC2CCN(C)CC2)n1.
What is the InChIKey of 2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is GQKMENVOAIQTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN5/c1-3-15-13-17-9-11(14)12(18-13)16-8-10-4-6-19(2)7-5-10/h9-10H,3-8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine?
2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 267.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80812414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).